(2,4,6-13C3)-1,3,5-triazine-2,4,6-triol

• ChemBase ID: 165154
• Molecular Formular: C3H3N3O3
• Molecular Mass: 132.05218451
• Monoisotopic Mass: 132.02750549
• SMILES: n1[13c](n[13c](n[13c]1O)O)O
• Canonical SMILES: O[13c]1n[13c](O)n[13c](n1)O
• InChI: InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/i1+1,2+1,3+1
• InChIKey: ZFSLODLOARCGLH-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-^1^3C₃)-1,3,5-triazine-2,4,6-triol
• IUPAC Traditional name: (2,4,6-^1^3C₃)-1,3,5-triazine-2,4,6-triol
• Synonyms: 1,3,5-Triazine-2,4,6-triol-13C3; 1,3,5-Triazine-2,4,6-trione-13C3; 2,4,6-Trihydroxy-1,3,5-triazine-13C3; 2,4,6-Trihydroxy-s-triazine-13C3; NSC 6284-13C3; Pseudocyanuric Acid-13C3; Tricyanic Acid-13C3; Cyanuric Acid-13C3

Database IDs

• CAS Number: 201996-37-4
• PubChem SID: 162259287
• PubChem CID: 46781087

CALCULATED PROPERTIES

• Acid pKa: 13.5854
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9813941
• LogD (pH = 7.4): 0.9813938
• Log P: 0.9813941
• Molar Refractivity: 28.3023 cm^3
• Polarizability: 9.800924 Å^3
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C987717

Useful for diagnostic determination of Melamine and related compounds in kidney tissue.

REFERENCES

• Mast, R., et al.: Food Chem. Toxicol., 21, 807 (1983)
• Yokley, R., et al.: J. Agric. Food Chem., 48, 3352 (1983)
• Ehling, S., et al.: Food Addit. Contam., 24, 1319 (1983)
• Vail, T., et al.: J. Anal. Toxicol., 31, 304 (1983)